-OEChem-05031011042D

 11 11  0     0  0  0  0  0  0999 V2000
   17.2460  -13.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8650  -12.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6608  -14.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -14.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4502  -12.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0483  -15.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4759  -15.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6608  -13.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0483  -16.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4759  -16.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525  -17.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
5253

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02181

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 122-59-8
ChEBI: 8075

> <PUBCHEM_SUBSTANCE_SYNONYM>
122-59-8
C02181
Phenoxyacetate
Phenoxyacetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
122-59-8

> <PUBCHEM_XREF_EXT_ID>
C02181

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02181

> <PUBCHEM_CID_ASSOCIATIONS>
19188  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$